CID 11966138

3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-coa(5-)

Structural Information

Molecular Formula
C32H52N7O20P3S
SMILES
CC(=CCCC(CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O)C
InChI
InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t19-,24-,25-,26+,30-,32?/m1/s1
InChIKey
ATTJZXQHBIJXLV-AWVQIHIZSA-N
Compound name
3-[2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethyl]-3-hydroxy-7-methyloct-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2
Patents

979.2201 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 980.22738 275.0
[M+Na]+ 1002.2093 283.6
[M+NH4]+ 997.25392 280.2
[M+K]+ 1018.1833 278.0
[M-H]- 978.21282 274.9
[M+Na-2H]- 1000.1948 281.7
[M]+ 979.21955 278.7
[M]- 979.22065 278.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe